N-[4-(cyanomethoxy)phenyl]azepane-2-carboxamide

C15H19N3O2 — CID 64564416

IUPACN-[4-(cyanomethoxy)phenyl]azepane-2-carboxamide
SMILESN#CCOc1ccc(NC(=O)C2CCCCCN2)cc1
InChIInChI=1S/C15H19N3O2/c16-9-11-20-13-7-5-12(6-8-13)18-15(19)14-4-2-1-3-10-17-14/h5-8,14,17H,1-4,10-11H2,(H,18,19)
InChIKeyHEBGPZFOXPFVMN-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.06
Rot. Bonds4

About N-[4-(cyanomethoxy)phenyl]azepane-2-carboxamide

N-[4-(cyanomethoxy)phenyl]azepane-2-carboxamide (PubChem CID 64564416) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is N-[4-(cyanomethoxy)phenyl]azepane-2-carboxamide.

Molecular Properties

Compound NameN-[4-(cyanomethoxy)phenyl]azepane-2-carboxamide
PubChem CID64564416
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC NameN-[4-(cyanomethoxy)phenyl]azepane-2-carboxamide
SMILESN#CCOc1ccc(NC(=O)C2CCCCCN2)cc1
InChIInChI=1S/C15H19N3O2/c16-9-11-20-13-7-5-12(6-8-13)18-15(19)14-4-2-1-3-10-17-14/h5-8,14,17H,1-4,10-11H2,(H,18,19)
InChIKeyHEBGPZFOXPFVMN-UHFFFAOYSA-N
XLogP2.06
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(cyanomethoxy)phenyl]cyclooctanecarboxamide
CID 65018856
N-[4-(2-amino-2-oxoethoxy)phenyl]azepane-2-carboxamide
CID 64564189
2-[4-[[(2R)-piperidine-2-carbonyl]amino]phenoxy]acetic acid
CID 104913965
N-[4-(2-methoxyethoxy)phenyl]piperidine-2-carboxamide
CID 43713427
(2R)-N-[4-(2,2,2-trifluoroethoxy)phenyl]piperidine-2-carboxamide;hydrochloride
CID 119698605
(2R)-N-[4-[2-(dimethylamino)ethoxy]phenyl]piperidine-2-carboxamide
CID 103813549
2-[4-[[(2R)-pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid
CID 104901157
N-(4-methoxyphenyl)piperidine-2-carboxamide;hydrochloride
CID 56832268
N-[4-(cyanomethoxy)phenyl]-5-oxopiperazine-2-carboxamide
CID 107435712
N-[4-[(2-methylpropan-2-yl)oxy]phenyl]piperidine-2-carboxamide
CID 110462338
(2R)-N-(4-phenoxyphenyl)piperidine-2-carboxamide;hydrochloride
CID 119671696
methyl 4-[4-(pyrrolidine-2-carbonylamino)phenoxy]butanoate
CID 119323990

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethoxy)phenyl]azepane-2-carboxamide?
The IUPAC name of N-[4-(cyanomethoxy)phenyl]azepane-2-carboxamide (CID 64564416) is N-[4-(cyanomethoxy)phenyl]azepane-2-carboxamide.
What is the SMILES notation for N-[4-(cyanomethoxy)phenyl]azepane-2-carboxamide?
The canonical SMILES for N-[4-(cyanomethoxy)phenyl]azepane-2-carboxamide is N#CCOc1ccc(NC(=O)C2CCCCCN2)cc1.
What is the InChIKey of N-[4-(cyanomethoxy)phenyl]azepane-2-carboxamide?
The InChIKey is HEBGPZFOXPFVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c16-9-11-20-13-7-5-12(6-8-13)18-15(19)14-4-2-1-3-10-17-14/h5-8,14,17H,1-4,10-11H2,(H,18,19).
What are the key properties of N-[4-(cyanomethoxy)phenyl]azepane-2-carboxamide?
N-[4-(cyanomethoxy)phenyl]azepane-2-carboxamide has a molecular weight of 273.34 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethoxy)phenyl]azepane-2-carboxamide is sourced from PubChem (CID 64564416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).